5-(3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 374237
• 分子式: C22H20N8
• 平均质量: 396.4478
• 单一同位素质量: 396.18109268
• SMILES: n1(c2ncc(c3cc(c4nn(Cc5n(ccn5)CC)cc4)ccc3)cc2)cnnc1
• Canonical SMILES: CCn1ccnc1Cn1ccc(n1)c1cccc(c1)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C22H20N8/c1-2-28-11-9-23-22(28)14-30-10-8-20(27-30)18-5-3-4-17(12-18)19-6-7-21(24-13-19)29-15-25-26-16-29/h3-13,15-16H,2,14H2,1H3
• InChIKey: KOSNSDDRRAGOEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 5-(3-{1-[(1-ethylimidazol-2-yl)methyl]pyrazol-3-yl}phenyl)-2-(1,2,4-triazol-4-yl)pyridine
• 别名: 5-(3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)-2-(4H-1,2,4-triazol-4-yl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7466764
• LogD (pH = 7.4): 2.4748518
• Log P: 2.5205584
• 摩尔折射率: 137.7227 cm^3
• 极化性: 45.46637 Å^3
• 极化表面积: 79.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.35
• 极化表面积: 79.24 Å^2
• 可自由旋转的化学键: 6